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Pull requests: timbernat/polymerist

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Pull requests list

Merge branch "feature cleanup"
#38 by timbernat was merged Jan 17, 2025 Loading…
5 tasks
Polymerist omnibus improvements api breaking Will change how codes invoking a part of polymerist will be written enhancement New feature or request external dependency Refactors based on relationship to an outside package priority:high Immediate attention required, breaks most or all package-level functionality
#37 by timbernat was merged Dec 18, 2024 Loading…
9 tasks
@timbernat
Polymer builder overhaul
#34 by timbernat was merged Dec 12, 2024 Loading…
14 tasks done
Decorator cleanup
#33 by timbernat was merged Dec 4, 2024 Loading…
2 tasks done
@timbernat
OpenFF overhaul
#32 by timbernat was merged Dec 3, 2024 Loading…
6 tasks done
@timbernat
Author tags
#30 by timbernat was merged Nov 19, 2024 Loading…
4 of 5 tasks
Feature trees
#29 by timbernat was merged Nov 19, 2024 Loading…
8 tasks done
Updates to GitHub CI setup
#22 by timbernat was merged Sep 10, 2024 Loading…
1 task
Unit test setup
#21 by timbernat was merged Aug 29, 2024 Loading…
6 tasks done
@timbernat
1
Install + env updates
#20 by timbernat was merged Aug 14, 2024 Loading…
1 task
@timbernat
CI jinja cleanup
#19 by timbernat was merged Aug 13, 2024 Loading…
1 task done
Got rid of jina2 flags blindly copy-pasted in prior PR
#18 by timbernat was closed Aug 13, 2024 Loading…
1 task
Ci updates move
#17 by timbernat was merged Aug 13, 2024 Loading…
1 task done
@timbernat
1
Update dev branch
#16 by timbernat was merged Jul 17, 2024 Loading…
3 tasks
Cookiecutter functionality
#12 by timbernat was merged Mar 19, 2024 Loading…
Passes pdb_path to serialize_openmm_pdb kwarg to arg to avoid trippin…
#11 by timbernat was merged Mar 14, 2024 Loading…
Feature merge into main
#10 by timbernat was merged Mar 14, 2024 Loading…
Update pull into dev
#9 by timbernat was merged Jan 9, 2024 Loading…
Expanded derangement check to permit multisets (for when multiple bon…
#8 by timbernat was closed Dec 7, 2023 Loading…
Paper checkpoint update
#1 by timbernat was merged Nov 6, 2023 Loading…
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